MMsINC Database Search


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MMsINC code: MMs01189544

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C)C1N(CCC1)C(=O)C

InChI:

InChI=1/C18H21N3O2/c1-13(22)21-9-5-8-17(21)18(23)20(2)12-14-10-15-6-3-4-7-16(15)19-11-14/h3-4,6-7,10-11,17H,5,8-9,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0657 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.63988	SlogP: 2.4705	Reactive groups: 0

Topological Properties
Globularity: 0.147758	Sterimol/B1: 2.50314	Sterimol/B2: 3.77328	Sterimol/B3: 5.45604
Sterimol/B4: 6.12453	Sterimol/L: 16.0219

Surface and Volume Properties
Accessible surface: 553.804	Positive charged surface: 383.743	Negative charged surface: 164.814	Volume: 309.5
Hydrophobic surface: 482.434	Hydrophilic surface: 71.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.